2F64

Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with 1-METHYLQUINOLIN-2(1H)-ONE bound

2F64 の概要

• エントリーDOI: 10.2210/pdb2f64/pdb
• 関連するPDBエントリー: 2A0K 2F2T 2F62 2F67
• 分子名称: Nucleoside 2-deoxyribosyltransferase, SULFATE ION, 1-METHYLQUINOLIN-2(1H)-ONE, ... (5 entities in total)
• 機能のキーワード: sgpp, structural genomics, psi, protein structure initiative ndrt, nucleoside 2-deoxyribosyltransferase, trypanosoma brucei, structural genomics of pathogenic protozoa consortium, transferase
• 由来する生物種: Trypanosoma brucei
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 38022.82

構造登録者

Bosch, J.,Robien, M.A.,Hol, W.G.J.,Structural Genomics of Pathogenic Protozoa Consortium (SGPP) (登録日: 2005-11-28, 公開日: 2005-12-06, 最終更新日: 2024-11-06)

主引用文献

Bosch, J.,Robien, M.A.,Mehlin, C.,Boni, E.,Riechers, A.,Buckner, F.S.,Van Voorhis, W.C.,Myler, P.J.,Worthey, E.A.,DeTitta, G.,Luft, J.R.,Lauricella, A.,Gulde, S.,Anderson, L.A.,Kalyuzhniy, O.,Neely, H.M.,Ross, J.,Earnest, T.N.,Soltis, M.,Schoenfeld, L.,Zucker, F.,Merritt, E.A.,Fan, E.,Verlinde, C.L.,Hol, W.G.J.
Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase.
J.Med.Chem., 49:5939-5946, 2006

PubMed Abstract: The 1.8 A resolution de novo structure of nucleoside 2-deoxyribosyltransferase (EC 2.4.2.6) from Trypanosoma brucei (TbNDRT) has been determined by SADa phasing in an unliganded state and several ligand-bound states. This enzyme is important in the salvage pathway of nucleoside recycling. To identify novel lead compounds, we exploited "fragment cocktail soaks". Out of 304 compounds tried in 31 cocktails, four compounds could be identified crystallographically in the active site. In addition, we demonstrated that very short soaks of approximately 10 s are sufficient even for rather hydrophobic ligands to bind in the active site groove, which is promising for the application of similar soaking experiments to less robust crystals of other proteins.

PubMed: 17004709
DOI: 10.1021/jm060429m

実験手法

X-RAY DIFFRACTION (1.6 Å)